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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194806

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1194806
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 5
  • Element list: ['Zn', 'H', 'C', 'Br', 'O']
  • Chemical System: Br-C-H-O-Zn
  • Density: 2.3472753783708997
  • Atomic Density: 0.0681219741296378
  • Unit Cell Volume: 1556.0324161815888
  • Molar Volume: 8.84023229940418
  • Full Formula: Zn6 H48 C24 Br16 O12
  • Reduced Formula: Zn3H24C12(Br4O3)2
  • Formula Anonymous: A3B6C8D12E24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -528.72069924
  • Final energy per atom: -4.987931124905661
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.